Information card for entry 7000555

Structure parameters

• Formula: C43 H59 B3 N6
• Calculated formula: C43 H59 B3 N6
• Title of publication: Synthetic, structural, photophysical and computational studies of π-conjugated bis- and tris-1,3,2-benzodiazaboroles and related bis(boryl) dithiophenes
• Authors of publication: Weber, Lothar; Werner, Vanessa; Fox, Mark A.; Marder, Todd B.; Schwedler, Stefanie; Brockhinke, Andreas; Stammler, Hans-Georg; Neumann, Beate
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 8
• Pages of publication: 1339
• a: 27.196 ± 0.0011 Å
• b: 16.959 ± 0.0008 Å
• c: 8.778 ± 0.0004 Å
• α: 90°
• β: 92.737 ± 0.003°
• γ: 90°
• Cell volume: 4043.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1736
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No